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In this paper we show that an effective Hamiltonian fit with first principlescalculations predicts an order/disorder transition occurs in the high entropyalloy MoNbTaW. Using the Alloy Theoretic Automated Toolset, we find T=0Kenthalpies of formation for all binaries containing Mo, Nb, Ta, and W, and inparticular we find the stable structures for binaries at equiatomicconcentrations are close in energy to the associated B2 structure, suggestingthat at intermediate temperatures a B2 phase is stabilized in MoNbTaW. Ourpreviously published hybrid Monte Carlo/molecular dynamics results for theMoNbTaW system are analyzed to identify certain preferred chemical bondingtypes. A mean field free energy model incorporating nearest neighbor bonds isderived, allowing us to predict the mechanism of the order/disorder transition.We find the temperature evolution of the system is driven by strong Mo-Tabonding. Comparison of the free energy model and our hybrid MonteCarlo/molecular dynamics results suggest the existence of additionallow-temperature phase transitions in the system likely ending with phasesegregation into binary phases.

Prediction of A2 to B2 Phase Transition in the High Entropy Alloy MoNbTaW